1LKA

Porcine Pancreatic Elastase/Ca-Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Wavelength(s)	1.5
Spacegroup name	P 21 21 21
Unit cell lengths	50.140, 58.110, 74.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.700
Rwork	0.169
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qnj
RMSD bond length	0.010
RMSD bond angle	2.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.085	0.015
Total number of observations	386243 *
Number of reflections	24469 *
<I/σ(I)>	31.8	19.9
Completeness [%]	99.7	100
Redundancy	15.78 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	298 *	sodium acetate, sodium citrate, calcium chloride, pH 5.1, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	sodium acetate	100 (mM)	pH5.1
3	1	reservoir	sodium citrate	50 (mM)
4	1	reservoir		5 (mM)